| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089172
Max Phase: Preclinical
Molecular Formula: C21H35N7O4
Molecular Weight: 449.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NO
Standard InChI: InChI=1S/C21H35N7O4/c1-13(2)11-17(27-18(29)15(22)12-14-7-4-3-5-8-14)19(30)26-16(20(31)28-32)9-6-10-25-21(23)24/h3-5,7-8,13,15-17,32H,6,9-12,22H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H4,23,24,25)/t15-,16-,17-/m0/s1
Standard InChI Key: DRLJMSOIEJVVCY-ULQDDVLXSA-N
Associated Targets(non-human)
Snake venom metalloproteinase Bap1 31 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 449.56 | Molecular Weight (Monoisotopic): 449.2751 | AlogP: -0.66 | #Rotatable Bonds: 13 |
| Polar Surface Area: 195.45 | Molecular Species: BASE | HBA: 6 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 11.92 | CX LogP: -0.88 | CX LogD: -2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.06 | Np Likeness Score: 0.28 |
References
| 1. Villalta-Romero F, Gortat A, Herrera AE, Arguedas R, Quesada J, de Melo RL, Calvete JJ, Montero M, Murillo R, Rucavado A, Gutiérrez JM, Pérez-Payá E.. (2012) Identification of new snake venom metalloproteinase inhibitors using compound screening and rational Peptide design., 3 (7): [PMID:24900507] [10.1021/ml300068r] |
Source
Source(1):